1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol

C22H23NO — CID 134604170

IUPAC1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol
SMILESC=C(O)c1c(C)cc(C)cc1-c1nccc2cc(CCC)ccc12
InChIInChI=1S/C22H23NO/c1-5-6-17-7-8-19-18(13-17)9-10-23-22(19)20-12-14(2)11-15(3)21(20)16(4)24/h7-13,24H,4-6H2,1-3H3
InChIKeyCGXUXWXCLDRPQT-UHFFFAOYSA-N
MW317.43 g/mol
LogP6.00
Rot. Bonds4

About 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol

1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol (PubChem CID 134604170) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol.

Molecular Properties

Compound Name1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol
PubChem CID134604170
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol
SMILESC=C(O)c1c(C)cc(C)cc1-c1nccc2cc(CCC)ccc12
InChIInChI=1S/C22H23NO/c1-5-6-17-7-8-19-18(13-17)9-10-23-22(19)20-12-14(2)11-15(3)21(20)16(4)24/h7-13,24H,4-6H2,1-3H3
InChIKeyCGXUXWXCLDRPQT-UHFFFAOYSA-N
XLogP6.00
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol?
The IUPAC name of 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol (CID 134604170) is 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol.
What is the SMILES notation for 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol?
The canonical SMILES for 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol is C=C(O)c1c(C)cc(C)cc1-c1nccc2cc(CCC)ccc12.
What is the InChIKey of 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol?
The InChIKey is CGXUXWXCLDRPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c1-5-6-17-7-8-19-18(13-17)9-10-23-22(19)20-12-14(2)11-15(3)21(20)16(4)24/h7-13,24H,4-6H2,1-3H3.
What are the key properties of 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol?
1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol has a molecular weight of 317.43 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-6-(6-propylisoquinolin-1-yl)phenyl]ethenol is sourced from PubChem (CID 134604170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).